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ZrNiSe2

Alexandria ALEX

Alex-ID: agm005778111 · Space group: P2_1/c (#14)

Basic Information

Formula
ZrNiSe2
Alex-ID
agm005778111
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
375.55
ų
Cell a
6.5811
Å
Cell b
8.0071
Å
Cell c
8.2516
Å
α angle
120.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiSe2
Zr
4.00 · 25.0%
Ni
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
-0.9256
eV/atom
Corrected total energy
-100.0618
eV
Raw total energy
-100.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
5.3626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7271_spg14

Decomposition

ZrSe2 Ni

Computed at

2023-07-13 02:31:51.445434

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778111).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005778111
data_agm005778111
_cell_length_a     6.58109
_cell_length_b     8.00714
_cell_length_c     8.25161
_cell_angle_alpha  120.26748
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.55002
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.47222 0.28247 0.46697 1.00000
  Zr2 Zr 0.52778 0.71753 0.53303 1.00000
  Zr3 Zr 0.97222 0.21753 0.53303 1.00000
  Zr4 Zr 0.02778 0.78247 0.46697 1.00000
  Ni1 Ni 0.84883 0.45014 0.38897 1.00000
  Ni2 Ni 0.34883 0.04986 0.61103 1.00000
  Ni3 Ni 0.65117 0.95014 0.38897 1.00000
  Ni4 Ni 0.15117 0.54986 0.61103 1.00000
  Se1 Se 0.25093 0.94165 0.29592 1.00000
  Se2 Se 0.73301 0.59830 0.20839 1.00000
  Se3 Se 0.23301 0.90170 0.79161 1.00000
  Se4 Se 0.75093 0.55835 0.70408 1.00000
  Se5 Se 0.76699 0.09830 0.20839 1.00000
  Se6 Se 0.26699 0.40170 0.79161 1.00000
  Se7 Se 0.24907 0.44165 0.29592 1.00000
  Se8 Se 0.74907 0.05835 0.70408 1.00000
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